4-[[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-5-chlorothiadiazole

C12H18ClN3S — CID 51681854

IUPAC4-[[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-5-chlorothiadiazole
SMILESClc1snnc1CN1CCC[C@@H]2CCCC[C@H]21
InChIInChI=1S/C12H18ClN3S/c13-12-10(14-15-17-12)8-16-7-3-5-9-4-1-2-6-11(9)16/h9,11H,1-8H2/t9-,11+/m0/s1
InChIKeyAYVHRZQQPNWVBR-GXSJLCMTSA-N
MW271.82 g/mol
LogP3.35
Rot. Bonds2

About 4-[[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-5-chlorothiadiazole

4-[[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-5-chlorothiadiazole (PubChem CID 51681854) has the molecular formula C12H18ClN3S and a molecular weight of 271.82 g/mol. Its IUPAC name is 4-[[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-5-chlorothiadiazole.

Molecular Properties

Compound Name4-[[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-5-chlorothiadiazole
PubChem CID51681854
Molecular FormulaC12H18ClN3S
Molecular Weight271.82 g/mol
Exact Mass271.09
IUPAC Name4-[[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-5-chlorothiadiazole
SMILESClc1snnc1CN1CCC[C@@H]2CCCC[C@H]21
InChIInChI=1S/C12H18ClN3S/c13-12-10(14-15-17-12)8-16-7-3-5-9-4-1-2-6-11(9)16/h9,11H,1-8H2/t9-,11+/m0/s1
InChIKeyAYVHRZQQPNWVBR-GXSJLCMTSA-N
XLogP3.35
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.82
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-5-chlorothiadiazole?
The IUPAC name of 4-[[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-5-chlorothiadiazole (CID 51681854) is 4-[[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-5-chlorothiadiazole.
What is the SMILES notation for 4-[[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-5-chlorothiadiazole?
The canonical SMILES for 4-[[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-5-chlorothiadiazole is Clc1snnc1CN1CCC[C@@H]2CCCC[C@H]21.
What is the InChIKey of 4-[[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-5-chlorothiadiazole?
The InChIKey is AYVHRZQQPNWVBR-GXSJLCMTSA-N. The full InChI is InChI=1S/C12H18ClN3S/c13-12-10(14-15-17-12)8-16-7-3-5-9-4-1-2-6-11(9)16/h9,11H,1-8H2/t9-,11+/m0/s1.
What are the key properties of 4-[[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-5-chlorothiadiazole?
4-[[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-5-chlorothiadiazole has a molecular weight of 271.82 g/mol, XLogP of 3.35, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-5-chlorothiadiazole is sourced from PubChem (CID 51681854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).